Molecule card · MolClass #37625
3714580
3714580: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 3714580Mitochondrial Fusion · compound_name
- MolClass ID
- 37625
- InChIKey
- LPJKSXRZVOZSHE-UHFFFAOYSA-N
- Canonical SMILES
- NC=3Nc2nc1ccccc1n2C(N=3)c4ccc(cc4)Br
- Standard InChI
- InChI=1S/C15H12BrN5/c16-10-7-5-9(6-8-10)13-19-14(17)20-15-18-11-3-1-2-4-12(11)21(13)15/h1-8,13H,(H3,17,18,19,20)
- Stored Murcko scaffold
- N1=CNc2nc3ccccc3n2C1c4ccccc4
Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.
Molecules with the same Murcko scaffold
Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 68.23 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 342.193 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.641
- CDK 2.12 · 2026-08-19
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
Mitochondrial Fusion
Dataset #19 · 3714580